REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fso_1_A DATA FIRST_RESID 66 DATA SEQUENCE MVPNVVVTGL TLVCSSAPGP LELDLTGDLE SFKKQSFVLK EGVEYRIKIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRA GVAIDATDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN FTIKKDWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.322 176.300 0.036 0.000 1.140 66 M CA 0.000 55.318 55.300 0.030 0.000 0.988 66 M CB 0.000 32.619 32.600 0.032 0.000 1.302 67 V N 2.350 122.285 119.914 0.035 0.000 3.209 67 V HA 0.389 4.509 4.120 -0.000 0.000 0.305 67 V C -2.252 173.874 176.094 0.054 0.000 1.127 67 V CA -0.687 61.637 62.300 0.040 0.000 1.235 67 V CB -0.651 31.192 31.823 0.034 0.000 0.987 67 V HN 0.665 nan 8.190 nan 0.000 0.499 68 P HA 0.131 nan 4.420 nan 0.000 0.268 68 P C 0.811 178.161 177.300 0.083 0.000 1.204 68 P CA 0.166 63.319 63.100 0.088 0.000 0.768 68 P CB 0.259 32.020 31.700 0.101 0.000 0.842 69 N N 1.490 120.248 118.700 0.097 0.000 2.188 69 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 69 N C -0.331 175.218 175.510 0.065 0.000 1.018 69 N CA 0.738 53.838 53.050 0.084 0.000 0.858 69 N CB 0.230 38.776 38.487 0.098 0.000 0.989 69 N HN 0.104 nan 8.380 nan 0.000 0.426 70 V N 1.896 121.828 119.914 0.031 0.000 2.495 70 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 70 V C -0.482 175.631 176.094 0.032 0.000 1.031 70 V CA -0.672 61.604 62.300 -0.040 0.000 0.871 70 V CB 1.800 33.333 31.823 -0.483 0.000 0.988 70 V HN -0.139 nan 8.190 nan 0.000 0.432 71 V N 5.273 125.218 119.914 0.051 0.000 2.443 71 V HA 0.398 4.518 4.120 -0.000 0.000 0.293 71 V C -0.208 175.885 176.094 -0.001 0.000 1.021 71 V CA -0.670 61.652 62.300 0.037 0.000 0.848 71 V CB 1.964 33.799 31.823 0.019 0.000 0.998 71 V HN 0.614 nan 8.190 nan 0.000 0.424 72 V N 4.562 124.445 119.914 -0.051 0.000 2.461 72 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 72 V C 1.307 177.289 176.094 -0.186 0.000 1.047 72 V CA 0.571 62.755 62.300 -0.194 0.000 0.955 72 V CB 1.217 32.875 31.823 -0.275 0.000 0.988 72 V HN 1.070 nan 8.190 nan 0.000 0.471 73 T N 0.626 115.064 114.554 -0.193 0.000 2.969 73 T HA 0.450 4.800 4.350 -0.000 0.000 0.250 73 T C 0.664 175.231 174.700 -0.222 0.000 1.021 73 T CA 0.479 62.475 62.100 -0.173 0.000 1.003 73 T CB 0.687 69.478 68.868 -0.128 0.000 1.040 73 T HN 1.004 nan 8.240 nan 0.000 0.492 74 G N 0.541 109.173 108.800 -0.280 0.000 2.646 74 G HA2 0.587 4.546 3.960 -0.000 0.000 0.291 74 G HA3 0.587 4.546 3.960 -0.000 0.000 0.291 74 G C -2.421 172.283 174.900 -0.327 0.000 1.445 74 G CA -0.910 44.011 45.100 -0.298 0.000 0.814 74 G HN 0.485 nan 8.290 nan 0.000 0.495 75 L N 0.247 121.272 121.223 -0.330 0.000 2.408 75 L HA 0.893 5.233 4.340 -0.000 0.000 0.268 75 L C -0.798 175.929 176.870 -0.237 0.000 0.986 75 L CA -0.429 54.249 54.840 -0.270 0.000 0.820 75 L CB 2.438 44.312 42.059 -0.309 0.000 1.303 75 L HN 0.586 nan 8.230 nan 0.000 0.411 76 T N 5.261 119.693 114.554 -0.204 0.000 2.881 76 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 76 T C -0.844 173.735 174.700 -0.201 0.000 1.000 76 T CA -0.328 61.640 62.100 -0.221 0.000 0.978 76 T CB 1.746 70.511 68.868 -0.171 0.000 0.997 76 T HN 0.554 nan 8.240 nan 0.000 0.443 77 L N 4.342 125.385 121.223 -0.300 0.000 2.270 77 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 77 L C -0.610 176.190 176.870 -0.116 0.000 1.059 77 L CA -0.607 54.138 54.840 -0.157 0.000 0.839 77 L CB 0.265 42.169 42.059 -0.258 0.000 1.221 77 L HN 0.429 nan 8.230 nan 0.000 0.431 78 V N 4.492 124.396 119.914 -0.018 0.000 2.427 78 V HA 0.159 4.279 4.120 -0.000 0.000 0.268 78 V C 0.023 176.145 176.094 0.047 0.000 1.046 78 V CA -0.267 62.018 62.300 -0.024 0.000 0.970 78 V CB 0.795 32.597 31.823 -0.035 0.000 1.001 78 V HN 0.861 nan 8.190 nan 0.000 0.476 79 C N 4.329 123.632 119.300 0.005 0.000 2.817 79 C HA 0.361 4.821 4.460 -0.000 0.000 0.385 79 C C 1.654 176.620 174.990 -0.040 0.000 1.050 79 C CA -0.180 58.870 59.018 0.053 0.000 1.245 79 C CB 1.064 28.897 27.740 0.154 0.000 1.706 79 C HN 0.965 nan 8.230 nan 0.000 0.488 80 S N 2.499 118.186 115.700 -0.022 0.000 2.365 80 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 80 S C 1.924 176.446 174.600 -0.131 0.000 1.039 80 S CA 2.221 60.383 58.200 -0.064 0.000 1.033 80 S CB -0.085 63.099 63.200 -0.026 0.000 0.887 80 S HN 0.912 nan 8.310 nan 0.000 0.447 81 S N 1.695 117.339 115.700 -0.093 0.000 2.442 81 S HA 0.167 4.637 4.470 -0.000 0.000 0.236 81 S C 1.010 175.112 174.600 -0.828 0.000 1.007 81 S CA 0.465 58.542 58.200 -0.205 0.000 0.965 81 S CB -0.433 62.891 63.200 0.207 0.000 0.773 81 S HN 0.653 nan 8.310 nan 0.000 0.504 82 A N 2.520 124.782 122.820 -0.930 0.000 2.566 82 A HA 0.211 4.531 4.320 -0.000 0.000 0.245 82 A C -1.051 176.061 177.584 -0.788 0.000 1.056 82 A CA -0.856 50.409 52.037 -1.287 0.000 0.757 82 A CB -0.108 18.528 19.000 -0.606 0.000 0.979 82 A HN 0.156 nan 8.150 nan 0.000 0.508 83 P HA 0.083 nan 4.420 nan 0.000 0.225 83 P C 0.699 177.862 177.300 -0.229 0.000 1.148 83 P CA 1.589 64.465 63.100 -0.373 0.000 0.779 83 P CB 0.239 31.793 31.700 -0.244 0.000 0.780 84 G N -1.078 107.587 108.800 -0.225 0.000 2.608 84 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 84 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 84 G C -3.211 171.600 174.900 -0.149 0.000 1.425 84 G CA -1.015 44.000 45.100 -0.142 0.000 0.787 84 G HN -0.299 nan 8.290 nan 0.000 0.484 85 P HA 0.356 nan 4.420 nan 0.000 0.271 85 P C -1.045 176.153 177.300 -0.170 0.000 1.216 85 P CA -0.269 62.746 63.100 -0.140 0.000 0.771 85 P CB 1.498 33.137 31.700 -0.102 0.000 0.864 86 L N 3.773 124.802 121.223 -0.323 0.000 2.335 86 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 86 L C 0.536 177.004 176.870 -0.670 0.000 1.037 86 L CA -0.002 54.407 54.840 -0.717 0.000 0.895 86 L CB 0.034 41.463 42.059 -1.050 0.000 1.266 86 L HN 0.434 nan 8.230 nan 0.000 0.439 87 E N 3.434 123.497 120.200 -0.229 0.000 2.340 87 E HA 0.673 5.023 4.350 -0.000 0.000 0.273 87 E C -1.168 175.487 176.600 0.092 0.000 0.891 87 E CA -0.819 55.530 56.400 -0.085 0.000 0.757 87 E CB 2.949 32.592 29.700 -0.095 0.000 1.231 87 E HN 0.246 nan 8.360 nan 0.000 0.439 88 L N 1.679 122.862 121.223 -0.067 0.000 2.362 88 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 88 L C -0.703 176.034 176.870 -0.221 0.000 0.998 88 L CA -1.044 53.634 54.840 -0.271 0.000 0.820 88 L CB 1.627 43.250 42.059 -0.728 0.000 1.270 88 L HN 0.522 nan 8.230 nan 0.000 0.415 89 D N 3.598 123.971 120.400 -0.045 0.000 2.411 89 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 89 D C 0.654 176.991 176.300 0.062 0.000 1.156 89 D CA -0.131 53.866 54.000 -0.006 0.000 0.874 89 D CB 1.062 41.891 40.800 0.049 0.000 1.034 89 D HN 0.416 nan 8.370 nan 0.000 0.502 90 L N 2.930 124.084 121.223 -0.116 0.000 2.610 90 L HA 0.015 4.355 4.340 -0.000 0.000 0.232 90 L C 1.968 178.803 176.870 -0.058 0.000 1.149 90 L CA 0.641 55.399 54.840 -0.137 0.000 0.872 90 L CB -0.420 41.346 42.059 -0.489 0.000 0.992 90 L HN 0.461 nan 8.230 nan 0.000 0.447 91 T N -4.131 110.405 114.554 -0.030 0.000 3.081 91 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 91 T C 1.104 175.803 174.700 -0.001 0.000 1.100 91 T CA 0.291 62.379 62.100 -0.020 0.000 1.038 91 T CB 0.235 69.086 68.868 -0.029 0.000 0.962 91 T HN 0.253 nan 8.240 nan 0.000 0.516 92 G N 0.783 109.594 108.800 0.019 0.000 2.773 92 G HA2 0.376 4.336 3.960 -0.000 0.000 0.186 92 G HA3 0.376 4.336 3.960 -0.000 0.000 0.186 92 G C -0.977 173.881 174.900 -0.069 0.000 1.411 92 G CA -0.511 44.583 45.100 -0.010 0.000 1.054 92 G HN 0.291 nan 8.290 nan 0.000 0.579 93 D N 0.100 120.412 120.400 -0.145 0.000 2.352 93 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 93 D C 1.415 177.433 176.300 -0.469 0.000 1.224 93 D CA -0.503 53.367 54.000 -0.216 0.000 0.879 93 D CB 0.937 41.629 40.800 -0.181 0.000 1.057 93 D HN -0.056 nan 8.370 nan 0.000 0.491 94 L N 3.777 124.811 121.223 -0.316 0.000 2.131 94 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 94 L C 2.158 178.818 176.870 -0.351 0.000 1.092 94 L CA 1.317 55.956 54.840 -0.335 0.000 0.759 94 L CB -0.611 41.487 42.059 0.065 0.000 0.903 94 L HN 0.460 nan 8.230 nan 0.000 0.435 95 E N -0.619 119.454 120.200 -0.212 0.000 2.160 95 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 95 E C 2.287 178.790 176.600 -0.162 0.000 0.991 95 E CA 1.184 57.511 56.400 -0.123 0.000 0.810 95 E CB -0.294 29.359 29.700 -0.079 0.000 0.742 95 E HN 0.424 nan 8.360 nan 0.000 0.466 96 S N 0.886 116.400 115.700 -0.311 0.000 2.383 96 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 96 S C 1.613 176.168 174.600 -0.076 0.000 1.030 96 S CA 0.923 58.988 58.200 -0.226 0.000 1.002 96 S CB -0.361 62.672 63.200 -0.278 0.000 0.829 96 S HN 0.207 nan 8.310 nan 0.000 0.467 97 F N 1.865 121.857 119.950 0.069 0.000 2.333 97 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 97 F C 1.978 177.822 175.800 0.075 0.000 1.083 97 F CA 0.240 58.292 58.000 0.086 0.000 1.395 97 F CB -0.809 38.302 39.000 0.185 0.000 1.056 97 F HN 0.169 nan 8.300 nan 0.000 0.529 98 K N 0.422 120.937 120.400 0.192 0.000 2.283 98 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 98 K C 1.357 177.995 176.600 0.064 0.000 1.048 98 K CA 0.953 57.303 56.287 0.106 0.000 0.948 98 K CB -0.161 32.371 32.500 0.052 0.000 0.742 98 K HN 0.271 nan 8.250 nan 0.000 0.458 99 K N 0.491 120.930 120.400 0.065 0.000 2.372 99 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 99 K C 0.100 176.735 176.600 0.058 0.000 1.022 99 K CA 0.128 56.441 56.287 0.044 0.000 1.125 99 K CB 0.590 33.107 32.500 0.028 0.000 0.855 99 K HN 0.133 nan 8.250 nan 0.000 0.524 100 Q N -0.212 119.638 119.800 0.082 0.000 2.458 100 Q HA 0.484 4.824 4.340 -0.000 0.000 0.282 100 Q C -1.020 174.990 176.000 0.016 0.000 1.106 100 Q CA -0.853 54.985 55.803 0.060 0.000 0.814 100 Q CB 2.531 31.320 28.738 0.084 0.000 1.425 100 Q HN -0.073 nan 8.270 nan 0.000 0.437 101 S N 0.156 115.846 115.700 -0.015 0.000 2.537 101 S HA 0.613 5.083 4.470 -0.000 0.000 0.271 101 S C -1.930 172.715 174.600 0.075 0.000 1.148 101 S CA -0.616 57.585 58.200 0.002 0.000 0.868 101 S CB 0.643 63.893 63.200 0.085 0.000 1.115 101 S HN 0.392 nan 8.310 nan 0.000 0.461 102 F N 2.739 122.875 119.950 0.310 0.000 2.411 102 F HA 0.438 4.965 4.527 -0.000 0.000 0.350 102 F C 0.532 176.486 175.800 0.255 0.000 1.114 102 F CA -0.903 57.260 58.000 0.272 0.000 1.135 102 F CB 1.150 40.332 39.000 0.303 0.000 1.120 102 F HN 0.255 nan 8.300 nan 0.000 0.495 103 V N 5.356 125.515 119.914 0.408 0.000 2.572 103 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 103 V C -0.293 175.937 176.094 0.227 0.000 1.039 103 V CA -0.195 62.269 62.300 0.274 0.000 1.055 103 V CB 1.156 33.127 31.823 0.247 0.000 0.969 103 V HN 0.505 nan 8.190 nan 0.000 0.482 104 L N 5.743 126.955 121.223 -0.019 0.000 2.404 104 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 104 L C -0.164 176.333 176.870 -0.622 0.000 0.980 104 L CA -0.369 54.275 54.840 -0.327 0.000 0.836 104 L CB 1.471 43.286 42.059 -0.406 0.000 1.238 104 L HN 0.641 nan 8.230 nan 0.000 0.408 105 K N 3.965 123.570 120.400 -1.325 0.000 2.451 105 K HA 0.101 4.420 4.320 -0.000 0.000 0.280 105 K C -0.141 176.142 176.600 -0.528 0.000 1.020 105 K CA -0.116 55.543 56.287 -1.047 0.000 1.008 105 K CB 0.510 32.051 32.500 -1.599 0.000 0.917 105 K HN 0.787 nan 8.250 nan 0.000 0.478 106 E N 2.905 122.916 120.200 -0.315 0.000 2.442 106 E HA 0.060 4.410 4.350 -0.000 0.000 0.262 106 E C 0.738 177.261 176.600 -0.128 0.000 1.004 106 E CA 0.170 56.467 56.400 -0.172 0.000 0.928 106 E CB 0.345 29.988 29.700 -0.095 0.000 0.937 106 E HN 0.836 nan 8.360 nan 0.000 0.446 107 G N 1.505 110.262 108.800 -0.072 0.000 2.245 107 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 107 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 107 G C 0.430 175.332 174.900 0.004 0.000 0.985 107 G CA 0.302 45.386 45.100 -0.026 0.000 0.625 107 G HN 1.164 nan 8.290 nan 0.000 0.536 108 V N -1.423 118.488 119.914 -0.004 0.000 2.924 108 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 108 V C 0.392 176.583 176.094 0.160 0.000 1.073 108 V CA -0.706 61.643 62.300 0.082 0.000 1.098 108 V CB 1.355 33.255 31.823 0.130 0.000 1.000 108 V HN 0.358 nan 8.190 nan 0.000 0.484 109 E N 3.078 123.368 120.200 0.150 0.000 2.313 109 E HA 0.587 4.937 4.350 -0.000 0.000 0.272 109 E C -1.094 175.636 176.600 0.215 0.000 1.038 109 E CA -0.250 56.223 56.400 0.121 0.000 0.863 109 E CB 1.563 31.288 29.700 0.042 0.000 1.060 109 E HN 0.883 nan 8.360 nan 0.000 0.402 110 Y N -0.861 119.445 120.300 0.010 0.000 2.725 110 Y HA 0.651 5.201 4.550 0.000 0.000 0.333 110 Y C -1.176 174.726 175.900 0.003 0.000 1.242 110 Y CA -1.366 56.739 58.100 0.009 0.000 1.059 110 Y CB 1.203 39.671 38.460 0.013 0.000 1.306 110 Y HN 0.315 nan 8.280 nan 0.000 0.454 111 R N 0.926 121.449 120.500 0.039 0.000 2.774 111 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 111 R C -1.749 174.604 176.300 0.088 0.000 1.000 111 R CA -1.069 54.988 56.100 -0.071 0.000 0.906 111 R CB 2.402 32.639 30.300 -0.105 0.000 1.227 111 R HN 0.577 nan 8.270 nan 0.000 0.468 112 I N 2.011 122.597 120.570 0.026 0.000 2.354 112 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 112 I C -0.119 175.941 176.117 -0.095 0.000 0.989 112 I CA -0.489 60.856 61.300 0.074 0.000 1.188 112 I CB 1.400 39.545 38.000 0.241 0.000 1.342 112 I HN 0.436 nan 8.210 nan 0.000 0.457 113 K N 7.160 127.503 120.400 -0.095 0.000 2.307 113 K HA 0.476 4.796 4.320 -0.000 0.000 0.263 113 K C -1.254 175.292 176.600 -0.091 0.000 0.973 113 K CA -0.597 55.619 56.287 -0.118 0.000 0.846 113 K CB 1.392 33.829 32.500 -0.105 0.000 1.100 113 K HN 0.360 nan 8.250 nan 0.000 0.438 114 I N 3.203 123.759 120.570 -0.023 0.000 2.339 114 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 114 I C -0.016 176.141 176.117 0.066 0.000 0.994 114 I CA -0.478 60.798 61.300 -0.040 0.000 1.191 114 I CB 1.264 39.217 38.000 -0.079 0.000 1.343 114 I HN 0.481 nan 8.210 nan 0.000 0.458 115 S N 7.370 123.040 115.700 -0.049 0.000 2.508 115 S HA 0.808 5.278 4.470 -0.000 0.000 0.284 115 S C -0.464 174.120 174.600 -0.026 0.000 1.192 115 S CA -0.419 57.752 58.200 -0.049 0.000 1.070 115 S CB 1.045 64.170 63.200 -0.125 0.000 1.004 115 S HN 0.463 nan 8.310 nan 0.000 0.493 116 F N -0.104 119.705 119.950 -0.235 0.000 2.741 116 F HA 0.731 5.258 4.527 0.000 0.000 0.313 116 F C -0.982 174.751 175.800 -0.111 0.000 1.153 116 F CA -1.397 56.448 58.000 -0.258 0.000 0.931 116 F CB 1.156 39.882 39.000 -0.457 0.000 1.335 116 F HN 0.332 nan 8.300 nan 0.000 0.460 117 R N 0.851 121.345 120.500 -0.009 0.000 2.807 117 R HA 0.820 5.160 4.340 -0.000 0.000 0.276 117 R C -1.910 174.472 176.300 0.137 0.000 0.979 117 R CA -1.351 54.724 56.100 -0.042 0.000 0.928 117 R CB 2.783 33.039 30.300 -0.074 0.000 1.191 117 R HN 0.599 nan 8.270 nan 0.000 0.471 118 V N 2.320 122.331 119.914 0.162 0.000 2.409 118 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 118 V C 0.237 176.400 176.094 0.115 0.000 1.020 118 V CA -0.497 61.919 62.300 0.193 0.000 0.848 118 V CB 1.552 33.560 31.823 0.308 0.000 0.990 118 V HN 0.841 nan 8.190 nan 0.000 0.430 119 N N 2.932 121.682 118.700 0.083 0.000 2.349 119 N HA 0.059 4.799 4.740 -0.000 0.000 0.180 119 N C 1.765 177.310 175.510 0.058 0.000 1.024 119 N CA 0.427 53.510 53.050 0.055 0.000 0.869 119 N CB 0.383 38.896 38.487 0.044 0.000 1.022 119 N HN 0.609 nan 8.380 nan 0.000 0.433 120 R N 0.487 121.028 120.500 0.068 0.000 2.302 120 R HA 0.198 4.538 4.340 -0.000 0.000 0.187 120 R C -0.546 175.796 176.300 0.069 0.000 0.904 120 R CA 0.335 56.472 56.100 0.061 0.000 1.105 120 R CB 0.756 31.089 30.300 0.054 0.000 1.239 120 R HN 0.099 nan 8.270 nan 0.000 0.620 121 E N 0.775 121.023 120.200 0.080 0.000 2.312 121 E HA 0.307 4.657 4.350 -0.000 0.000 0.267 121 E C -0.814 175.844 176.600 0.098 0.000 0.894 121 E CA -0.816 55.632 56.400 0.080 0.000 0.773 121 E CB 2.662 32.404 29.700 0.071 0.000 1.241 121 E HN 0.085 nan 8.360 nan 0.000 0.432 122 I N 2.009 122.633 120.570 0.089 0.000 2.710 122 I HA -0.002 4.168 4.170 -0.000 0.000 0.286 122 I C 0.274 176.448 176.117 0.095 0.000 1.181 122 I CA -0.050 61.307 61.300 0.095 0.000 1.430 122 I CB 0.235 38.276 38.000 0.068 0.000 1.367 122 I HN 0.274 nan 8.210 nan 0.000 0.577 123 V N 2.709 122.693 119.914 0.117 0.000 2.864 123 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 123 V C -0.244 175.906 176.094 0.094 0.000 1.073 123 V CA -0.482 61.884 62.300 0.111 0.000 0.956 123 V CB 1.752 33.653 31.823 0.130 0.000 1.023 123 V HN 0.826 nan 8.190 nan 0.000 0.435 124 S N 0.438 116.178 115.700 0.067 0.000 2.588 124 S HA 0.807 5.277 4.470 -0.000 0.000 0.275 124 S C 0.577 175.190 174.600 0.022 0.000 1.130 124 S CA -0.031 58.193 58.200 0.040 0.000 0.855 124 S CB 1.203 64.416 63.200 0.022 0.000 1.116 124 S HN 2.789 nan 8.310 nan 0.000 0.472 125 G N 1.098 109.900 108.800 0.004 0.000 2.198 125 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 125 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 125 G C 0.137 175.004 174.900 -0.055 0.000 1.025 125 G CA 0.380 45.469 45.100 -0.019 0.000 0.769 125 G HN 0.673 nan 8.290 nan 0.000 0.507 126 M N -0.518 119.037 119.600 -0.076 0.000 2.248 126 M HA 0.374 4.854 4.480 -0.000 0.000 0.337 126 M C 0.549 176.667 176.300 -0.302 0.000 1.121 126 M CA 0.698 55.867 55.300 -0.219 0.000 1.155 126 M CB 1.088 33.515 32.600 -0.288 0.000 1.514 126 M HN 0.373 nan 8.290 nan 0.000 0.452 127 K N 1.695 121.845 120.400 -0.418 0.000 2.502 127 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 127 K C -2.196 174.204 176.600 -0.333 0.000 0.938 127 K CA -0.614 55.487 56.287 -0.309 0.000 0.819 127 K CB 2.313 34.718 32.500 -0.159 0.000 1.333 127 K HN 0.545 nan 8.250 nan 0.000 0.434 128 Y N 4.325 124.473 120.300 -0.253 0.000 2.350 128 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 128 Y C -1.382 174.633 175.900 0.192 0.000 0.961 128 Y CA -0.951 57.150 58.100 0.002 0.000 1.100 128 Y CB 0.916 39.464 38.460 0.146 0.000 1.179 128 Y HN 0.458 nan 8.280 nan 0.000 0.454 129 I N 5.912 126.248 120.570 -0.389 0.000 2.509 129 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 129 I C -0.982 174.885 176.117 -0.416 0.000 1.020 129 I CA -0.797 60.316 61.300 -0.311 0.000 1.088 129 I CB 2.097 40.035 38.000 -0.103 0.000 1.267 129 I HN 0.493 nan 8.210 nan 0.000 0.430 130 Q N 4.581 124.229 119.800 -0.252 0.000 2.292 130 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 130 Q C -1.488 174.439 176.000 -0.121 0.000 1.024 130 Q CA -0.856 54.882 55.803 -0.109 0.000 0.768 130 Q CB 2.595 31.375 28.738 0.070 0.000 1.250 130 Q HN 0.543 nan 8.270 nan 0.000 0.447 131 H N 0.808 119.809 119.070 -0.115 0.000 2.476 131 H HA 0.335 4.891 4.556 -0.000 0.000 0.328 131 H C -0.254 174.944 175.328 -0.218 0.000 1.073 131 H CA -0.138 55.803 56.048 -0.179 0.000 1.229 131 H CB 1.425 31.126 29.762 -0.101 0.000 1.432 131 H HN 0.535 nan 8.280 nan 0.000 0.477 132 T N 0.625 115.008 114.554 -0.286 0.000 2.929 132 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 132 T C -0.870 173.555 174.700 -0.457 0.000 1.014 132 T CA -0.738 61.222 62.100 -0.233 0.000 1.051 132 T CB 1.085 69.864 68.868 -0.148 0.000 1.028 132 T HN 0.390 nan 8.240 nan 0.000 0.485 133 Y N -0.482 119.792 120.300 -0.044 0.000 2.562 133 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 133 Y C 0.027 175.918 175.900 -0.015 0.000 1.045 133 Y CA -1.321 56.765 58.100 -0.024 0.000 1.028 133 Y CB 2.307 40.730 38.460 -0.062 0.000 1.297 133 Y HN 0.813 nan 8.280 nan 0.000 0.463 134 R N 1.407 121.975 120.500 0.113 0.000 2.483 134 R HA 0.656 4.996 4.340 -0.000 0.000 0.303 134 R C -0.235 176.025 176.300 -0.067 0.000 0.987 134 R CA 0.108 56.154 56.100 -0.090 0.000 0.881 134 R CB 1.146 31.361 30.300 -0.142 0.000 1.177 134 R HN 1.096 nan 8.270 nan 0.000 0.451 135 A N 2.973 125.728 122.820 -0.109 0.000 2.860 135 A HA -0.177 4.143 4.320 -0.000 0.000 0.267 135 A C 1.114 178.675 177.584 -0.038 0.000 1.421 135 A CA 1.503 53.493 52.037 -0.078 0.000 0.831 135 A CB -2.164 16.791 19.000 -0.073 0.000 1.041 135 A HN 1.936 nan 8.150 nan 0.000 0.623 136 G N -3.846 104.944 108.800 -0.018 0.000 2.179 136 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.260 136 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.260 136 G C 0.372 175.337 174.900 0.108 0.000 0.977 136 G CA 0.521 45.609 45.100 -0.019 0.000 0.641 136 G HN 1.857 nan 8.290 nan 0.000 0.533 137 V N 1.724 121.715 119.914 0.129 0.000 2.406 137 V HA 0.704 4.824 4.120 -0.000 0.000 0.272 137 V C 1.048 177.243 176.094 0.169 0.000 1.043 137 V CA -0.410 61.970 62.300 0.134 0.000 0.915 137 V CB 1.089 32.944 31.823 0.052 0.000 0.988 137 V HN 1.105 nan 8.190 nan 0.000 0.466 138 A N 5.331 128.239 122.820 0.147 0.000 2.498 138 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 138 A C 0.729 178.217 177.584 -0.160 0.000 1.068 138 A CA 0.300 52.224 52.037 -0.187 0.000 0.766 138 A CB 0.080 18.988 19.000 -0.153 0.000 1.003 138 A HN 0.840 nan 8.150 nan 0.000 0.497 139 I N -0.003 120.417 120.570 -0.249 0.000 3.632 139 I HA 0.193 4.363 4.170 -0.000 0.000 0.246 139 I C 0.326 176.348 176.117 -0.158 0.000 1.125 139 I CA 0.416 61.636 61.300 -0.133 0.000 1.519 139 I CB 0.200 38.157 38.000 -0.072 0.000 1.555 139 I HN 0.851 nan 8.210 nan 0.000 0.452 140 D N 0.643 120.913 120.400 -0.216 0.000 2.664 140 D HA 0.592 5.232 4.640 -0.000 0.000 0.292 140 D C -1.328 174.775 176.300 -0.329 0.000 1.214 140 D CA -0.612 53.258 54.000 -0.217 0.000 0.932 140 D CB 2.228 42.934 40.800 -0.156 0.000 1.420 140 D HN 0.110 nan 8.370 nan 0.000 0.471 141 A N -0.283 122.314 122.820 -0.372 0.000 2.398 141 A HA 0.666 4.986 4.320 -0.000 0.000 0.301 141 A C -1.060 176.267 177.584 -0.427 0.000 1.041 141 A CA -0.589 51.081 52.037 -0.612 0.000 0.711 141 A CB 1.680 20.162 19.000 -0.862 0.000 1.240 141 A HN 0.444 nan 8.150 nan 0.000 0.420 142 T N 1.920 116.215 114.554 -0.430 0.000 2.841 142 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 142 T C -1.504 172.892 174.700 -0.507 0.000 0.991 142 T CA -0.236 61.590 62.100 -0.458 0.000 0.966 142 T CB 1.322 69.880 68.868 -0.516 0.000 0.962 142 T HN 0.570 nan 8.240 nan 0.000 0.438 143 D N 1.950 122.086 120.400 -0.440 0.000 2.349 143 D HA 0.426 5.066 4.640 -0.000 0.000 0.232 143 D C -1.028 175.117 176.300 -0.258 0.000 1.071 143 D CA -0.131 53.700 54.000 -0.281 0.000 0.832 143 D CB 0.706 41.407 40.800 -0.164 0.000 1.086 143 D HN 0.391 nan 8.370 nan 0.000 0.504 144 Y N 1.462 121.795 120.300 0.055 0.000 2.341 144 Y HA 0.349 4.899 4.550 0.000 0.000 0.337 144 Y C 0.323 176.253 175.900 0.050 0.000 1.014 144 Y CA -1.261 56.939 58.100 0.167 0.000 1.111 144 Y CB 1.342 40.071 38.460 0.448 0.000 1.194 144 Y HN 0.256 nan 8.280 nan 0.000 0.462 145 M N 3.507 123.237 119.600 0.217 0.000 2.184 145 M HA 0.228 4.708 4.480 -0.000 0.000 0.351 145 M C -0.573 175.742 176.300 0.024 0.000 1.395 145 M CA 0.199 55.543 55.300 0.074 0.000 1.117 145 M CB 0.571 33.223 32.600 0.087 0.000 1.708 145 M HN 0.617 nan 8.290 nan 0.000 0.468 146 V N 4.289 124.075 119.914 -0.214 0.000 2.685 146 V HA 0.456 4.576 4.120 -0.000 0.000 0.244 146 V C 1.351 177.510 176.094 0.109 0.000 1.054 146 V CA 1.214 63.291 62.300 -0.371 0.000 1.076 146 V CB -0.911 30.479 31.823 -0.721 0.000 0.725 146 V HN 1.164 nan 8.190 nan 0.000 0.467 147 G N 0.069 108.904 108.800 0.058 0.000 2.416 147 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.203 147 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.203 147 G C -0.216 174.739 174.900 0.092 0.000 1.227 147 G CA -0.017 45.129 45.100 0.075 0.000 1.041 147 G HN 0.581 nan 8.290 nan 0.000 0.546 148 S N -0.738 114.923 115.700 -0.066 0.000 2.501 148 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 148 S C -1.324 173.087 174.600 -0.315 0.000 1.096 148 S CA -0.442 57.723 58.200 -0.058 0.000 1.063 148 S CB 1.000 64.154 63.200 -0.077 0.000 1.042 148 S HN 0.900 nan 8.310 nan 0.000 0.494 149 Y N 0.705 120.968 120.300 -0.062 0.000 2.513 149 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 149 Y C 0.618 176.498 175.900 -0.033 0.000 1.055 149 Y CA -0.775 57.215 58.100 -0.183 0.000 1.020 149 Y CB 1.929 40.165 38.460 -0.374 0.000 1.301 149 Y HN 0.816 nan 8.280 nan 0.000 0.453 150 G N 1.831 110.727 108.800 0.160 0.000 2.461 150 G HA2 0.619 4.579 3.960 -0.000 0.000 0.329 150 G HA3 0.619 4.579 3.960 -0.000 0.000 0.329 150 G C -2.887 172.191 174.900 0.297 0.000 1.170 150 G CA -2.072 43.146 45.100 0.195 0.000 0.935 150 G HN 0.311 nan 8.290 nan 0.000 0.492 151 P HA 0.166 nan 4.420 nan 0.000 0.268 151 P C -0.466 176.914 177.300 0.134 0.000 1.205 151 P CA 0.089 63.289 63.100 0.166 0.000 0.771 151 P CB 1.187 32.949 31.700 0.104 0.000 0.858 152 R N 1.783 122.321 120.500 0.065 0.000 2.664 152 R HA 0.407 4.747 4.340 -0.000 0.000 0.260 152 R C 0.320 176.552 176.300 -0.112 0.000 1.062 152 R CA -0.403 55.671 56.100 -0.044 0.000 0.902 152 R CB 0.915 31.137 30.300 -0.130 0.000 1.258 152 R HN 0.363 nan 8.270 nan 0.000 0.465 153 A N 2.625 125.380 122.820 -0.107 0.000 1.898 153 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 153 A C 0.733 178.215 177.584 -0.171 0.000 1.181 153 A CA 1.255 53.226 52.037 -0.109 0.000 0.620 153 A CB -0.331 18.621 19.000 -0.080 0.000 0.819 153 A HN 0.710 nan 8.150 nan 0.000 0.442 154 E N 1.152 121.217 120.200 -0.225 0.000 2.344 154 E HA 0.132 4.482 4.350 -0.000 0.000 0.270 154 E C -0.577 175.754 176.600 -0.448 0.000 1.021 154 E CA -0.308 55.924 56.400 -0.280 0.000 0.887 154 E CB 0.354 29.901 29.700 -0.254 0.000 0.997 154 E HN 0.550 nan 8.360 nan 0.000 0.429 155 E N 2.489 122.467 120.200 -0.369 0.000 2.422 155 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 155 E C -0.871 175.388 176.600 -0.569 0.000 1.108 155 E CA 0.280 56.415 56.400 -0.442 0.000 0.943 155 E CB 0.461 29.986 29.700 -0.292 0.000 0.961 155 E HN 0.397 nan 8.360 nan 0.000 0.443 156 Y N 0.378 120.317 120.300 -0.601 0.000 2.488 156 Y HA 0.259 4.809 4.550 0.000 0.000 0.325 156 Y C 0.170 175.781 175.900 -0.480 0.000 1.204 156 Y CA -0.579 57.170 58.100 -0.585 0.000 1.229 156 Y CB 1.415 39.259 38.460 -1.027 0.000 1.274 156 Y HN 0.369 nan 8.280 nan 0.000 0.493 157 E N 1.989 122.208 120.200 0.031 0.000 2.255 157 E HA 0.191 4.541 4.350 -0.000 0.000 0.256 157 E C -1.752 174.999 176.600 0.253 0.000 0.887 157 E CA -0.620 55.833 56.400 0.088 0.000 0.782 157 E CB 1.587 31.296 29.700 0.016 0.000 1.214 157 E HN 0.386 nan 8.360 nan 0.000 0.417 158 F N 4.235 124.325 119.950 0.233 0.000 2.404 158 F HA 0.433 4.960 4.527 0.000 0.000 0.345 158 F C -1.282 174.564 175.800 0.077 0.000 1.110 158 F CA -0.584 57.555 58.000 0.232 0.000 1.130 158 F CB 0.492 39.666 39.000 0.289 0.000 1.129 158 F HN 0.321 nan 8.300 nan 0.000 0.500 159 L N 6.041 126.714 121.223 -0.917 0.000 2.333 159 L HA 0.395 4.735 4.340 -0.000 0.000 0.280 159 L C 0.167 176.371 176.870 -1.109 0.000 1.004 159 L CA -0.885 53.482 54.840 -0.788 0.000 0.820 159 L CB 2.144 43.991 42.059 -0.355 0.000 1.247 159 L HN 0.792 nan 8.230 nan 0.000 0.416 160 T N 0.513 114.563 114.554 -0.840 0.000 2.828 160 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 160 T C -2.271 172.246 174.700 -0.305 0.000 1.019 160 T CA -1.354 60.367 62.100 -0.632 0.000 1.031 160 T CB 0.860 69.300 68.868 -0.713 0.000 1.001 160 T HN 0.311 nan 8.240 nan 0.000 0.531 161 P HA 0.205 nan 4.420 nan 0.000 0.274 161 P C -0.122 177.128 177.300 -0.085 0.000 1.256 161 P CA -0.608 62.465 63.100 -0.045 0.000 0.795 161 P CB 0.328 32.062 31.700 0.057 0.000 1.038 162 V N 1.606 121.469 119.914 -0.085 0.000 2.694 162 V HA -0.028 4.092 4.120 -0.000 0.000 0.306 162 V C 0.968 176.962 176.094 -0.168 0.000 1.054 162 V CA 0.982 63.204 62.300 -0.131 0.000 1.161 162 V CB -0.573 31.200 31.823 -0.082 0.000 0.916 162 V HN 0.520 nan 8.190 nan 0.000 0.490 163 E N 3.533 123.520 120.200 -0.355 0.000 2.359 163 E HA 0.580 4.929 4.350 -0.000 0.000 0.266 163 E C -0.872 175.503 176.600 -0.375 0.000 0.920 163 E CA -0.767 55.390 56.400 -0.404 0.000 0.788 163 E CB 2.492 31.801 29.700 -0.652 0.000 1.279 163 E HN 0.680 nan 8.360 nan 0.000 0.438 164 E N 0.348 120.471 120.200 -0.128 0.000 2.210 164 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 164 E C -0.945 175.751 176.600 0.161 0.000 0.883 164 E CA -0.864 55.558 56.400 0.036 0.000 0.761 164 E CB 2.251 31.960 29.700 0.016 0.000 1.156 164 E HN 0.512 nan 8.360 nan 0.000 0.412 165 A N 4.439 127.380 122.820 0.202 0.000 2.425 165 A HA 0.340 4.660 4.320 -0.000 0.000 0.249 165 A C -1.970 175.609 177.584 -0.008 0.000 1.084 165 A CA -1.008 51.050 52.037 0.035 0.000 0.781 165 A CB -0.240 18.668 19.000 -0.153 0.000 1.019 165 A HN 0.364 nan 8.150 nan 0.000 0.490 166 P HA 0.213 nan 4.420 nan 0.000 0.271 166 P C -0.722 176.574 177.300 -0.007 0.000 1.244 166 P CA -0.103 62.990 63.100 -0.012 0.000 0.793 166 P CB 0.627 32.315 31.700 -0.020 0.000 0.984 167 K N -0.599 119.806 120.400 0.008 0.000 2.502 167 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 167 K C -1.044 175.566 176.600 0.017 0.000 0.938 167 K CA -0.376 55.913 56.287 0.003 0.000 0.819 167 K CB 1.613 34.110 32.500 -0.005 0.000 1.333 167 K HN 0.905 nan 8.250 nan 0.000 0.434 168 G N 2.413 111.221 108.800 0.014 0.000 2.592 168 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 168 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 168 G C -0.000 174.916 174.900 0.027 0.000 1.278 168 G CA -0.152 44.959 45.100 0.018 0.000 0.822 168 G HN 0.694 nan 8.290 nan 0.000 0.652 169 M N 1.434 121.046 119.600 0.020 0.000 2.108 169 M HA -0.031 4.449 4.480 -0.000 0.000 0.257 169 M C 2.158 178.476 176.300 0.030 0.000 1.071 169 M CA 2.435 57.748 55.300 0.021 0.000 1.093 169 M CB -0.594 32.014 32.600 0.014 0.000 1.345 169 M HN 0.620 nan 8.290 nan 0.000 0.403 170 L N 0.024 121.266 121.223 0.032 0.000 2.362 170 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 170 L C 2.285 179.196 176.870 0.069 0.000 1.134 170 L CA 1.618 56.481 54.840 0.038 0.000 0.807 170 L CB -1.388 40.691 42.059 0.033 0.000 0.927 170 L HN 0.506 nan 8.230 nan 0.000 0.447 171 A N -1.541 121.334 122.820 0.092 0.000 2.303 171 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 171 A C 1.237 178.962 177.584 0.235 0.000 1.205 171 A CA -0.233 51.909 52.037 0.175 0.000 0.875 171 A CB -0.097 18.983 19.000 0.132 0.000 0.910 171 A HN 0.207 nan 8.150 nan 0.000 0.501 172 R N -0.443 120.136 120.500 0.132 0.000 2.679 172 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 172 R C 0.612 176.962 176.300 0.082 0.000 1.076 172 R CA 0.883 57.056 56.100 0.121 0.000 1.160 172 R CB 0.401 30.734 30.300 0.055 0.000 1.054 172 R HN 0.537 nan 8.270 nan 0.000 0.507 173 G N 0.123 108.975 108.800 0.086 0.000 2.371 173 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.663 173 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.663 173 G C -1.099 173.786 174.900 -0.024 0.000 1.311 173 G CA -0.999 44.090 45.100 -0.019 0.000 0.985 173 G HN 0.474 nan 8.290 nan 0.000 0.566 174 S N -0.325 115.304 115.700 -0.117 0.000 2.565 174 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 174 S C -0.923 173.469 174.600 -0.346 0.000 1.309 174 S CA 0.071 58.213 58.200 -0.096 0.000 1.043 174 S CB 0.746 63.904 63.200 -0.070 0.000 0.939 174 S HN 0.508 nan 8.310 nan 0.000 0.504 175 Y N 0.547 120.711 120.300 -0.226 0.000 2.477 175 Y HA 0.451 5.000 4.550 -0.000 0.000 0.347 175 Y C 0.426 176.037 175.900 -0.482 0.000 0.981 175 Y CA -0.848 57.036 58.100 -0.361 0.000 1.033 175 Y CB 1.743 39.863 38.460 -0.567 0.000 1.245 175 Y HN 0.680 nan 8.280 nan 0.000 0.455 176 S N 2.039 117.624 115.700 -0.191 0.000 2.593 176 S HA 0.875 5.345 4.470 -0.000 0.000 0.297 176 S C -1.088 173.339 174.600 -0.289 0.000 1.112 176 S CA -0.593 57.452 58.200 -0.258 0.000 1.043 176 S CB 1.388 64.494 63.200 -0.156 0.000 1.054 176 S HN 0.430 nan 8.310 nan 0.000 0.516 177 I N 1.443 121.702 120.570 -0.519 0.000 2.478 177 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 177 I C -0.333 175.611 176.117 -0.289 0.000 1.042 177 I CA -0.358 60.651 61.300 -0.485 0.000 1.067 177 I CB 2.106 39.503 38.000 -1.005 0.000 1.233 177 I HN 0.621 nan 8.210 nan 0.000 0.431 178 K N 4.351 124.737 120.400 -0.023 0.000 2.264 178 K HA 0.573 4.893 4.320 -0.000 0.000 0.277 178 K C -0.559 175.985 176.600 -0.094 0.000 1.067 178 K CA -0.341 55.925 56.287 -0.035 0.000 0.900 178 K CB 1.251 33.777 32.500 0.043 0.000 1.124 178 K HN 0.528 nan 8.250 nan 0.000 0.469 179 S N 2.516 118.033 115.700 -0.305 0.000 2.565 179 S HA 0.482 4.952 4.470 -0.000 0.000 0.290 179 S C -0.408 173.890 174.600 -0.505 0.000 1.150 179 S CA -0.797 57.083 58.200 -0.534 0.000 1.058 179 S CB 1.137 63.709 63.200 -1.048 0.000 1.032 179 S HN 0.458 nan 8.310 nan 0.000 0.510 180 R N 1.254 121.590 120.500 -0.273 0.000 2.533 180 R HA 0.375 4.715 4.340 -0.000 0.000 0.288 180 R C -1.840 174.608 176.300 0.247 0.000 1.039 180 R CA -0.488 55.615 56.100 0.004 0.000 0.909 180 R CB 1.638 31.932 30.300 -0.010 0.000 1.195 180 R HN 0.552 nan 8.270 nan 0.000 0.438 181 F N 3.154 123.288 119.950 0.307 0.000 2.375 181 F HA 0.402 4.930 4.527 0.000 0.000 0.361 181 F C 0.093 176.025 175.800 0.220 0.000 1.117 181 F CA 0.020 58.228 58.000 0.347 0.000 1.037 181 F CB 1.251 40.506 39.000 0.426 0.000 1.192 181 F HN 0.588 nan 8.300 nan 0.000 0.452 182 T N 1.327 115.801 114.554 -0.134 0.000 2.626 182 T HA 0.716 5.066 4.350 -0.000 0.000 0.279 182 T C -0.938 173.656 174.700 -0.176 0.000 0.983 182 T CA -0.567 61.448 62.100 -0.142 0.000 1.059 182 T CB 1.843 70.636 68.868 -0.125 0.000 1.396 182 T HN 0.443 nan 8.240 nan 0.000 0.519 183 D N -1.074 119.238 120.400 -0.146 0.000 2.758 183 D HA 0.375 5.015 4.640 -0.000 0.000 0.262 183 D C 0.203 176.461 176.300 -0.071 0.000 1.113 183 D CA -0.458 53.507 54.000 -0.059 0.000 1.114 183 D CB 0.015 40.854 40.800 0.065 0.000 1.363 183 D HN 0.565 nan 8.370 nan 0.000 0.617 184 D N -1.522 118.856 120.400 -0.038 0.000 2.363 184 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 184 D C -0.078 176.203 176.300 -0.031 0.000 1.020 184 D CA 0.362 54.342 54.000 -0.034 0.000 0.892 184 D CB -0.306 40.483 40.800 -0.019 0.000 0.900 184 D HN 0.309 nan 8.370 nan 0.000 0.531 185 D N 0.472 120.851 120.400 -0.035 0.000 2.402 185 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 185 D C 0.518 176.789 176.300 -0.050 0.000 1.128 185 D CA -0.236 53.744 54.000 -0.033 0.000 0.833 185 D CB 0.531 41.319 40.800 -0.021 0.000 0.971 185 D HN -0.041 nan 8.370 nan 0.000 0.503 186 K N -0.349 120.012 120.400 -0.065 0.000 3.529 186 K HA -0.123 4.197 4.320 -0.000 0.000 0.313 186 K C -0.062 176.480 176.600 -0.097 0.000 1.316 186 K CA 0.517 56.763 56.287 -0.069 0.000 0.988 186 K CB -2.754 29.718 32.500 -0.046 0.000 1.252 186 K HN 0.200 nan 8.250 nan 0.000 0.438 187 T N 2.422 116.893 114.554 -0.139 0.000 2.871 187 T HA 0.022 4.372 4.350 -0.000 0.000 0.296 187 T C 0.281 174.802 174.700 -0.299 0.000 0.998 187 T CA 0.128 62.104 62.100 -0.207 0.000 1.162 187 T CB 0.611 69.319 68.868 -0.268 0.000 0.947 187 T HN 0.104 nan 8.240 nan 0.000 0.536 188 D N 1.810 122.110 120.400 -0.166 0.000 2.422 188 D HA 0.077 4.717 4.640 -0.000 0.000 0.227 188 D C 1.139 177.431 176.300 -0.014 0.000 1.190 188 D CA -0.338 53.622 54.000 -0.067 0.000 0.905 188 D CB 0.320 41.132 40.800 0.019 0.000 1.034 188 D HN 0.506 nan 8.370 nan 0.000 0.507 189 H N 2.852 122.038 119.070 0.193 0.000 2.428 189 H HA 0.164 4.720 4.556 -0.000 0.000 0.296 189 H C 0.205 175.683 175.328 0.251 0.000 1.062 189 H CA 0.601 56.787 56.048 0.230 0.000 1.350 189 H CB 0.324 30.287 29.762 0.335 0.000 1.403 189 H HN 0.322 nan 8.280 nan 0.000 0.533 190 L N -0.539 120.948 121.223 0.440 0.000 2.700 190 L HA 0.281 4.621 4.340 -0.000 0.000 0.255 190 L C -1.315 175.903 176.870 0.580 0.000 0.933 190 L CA -0.248 54.863 54.840 0.451 0.000 0.920 190 L CB 2.079 44.384 42.059 0.411 0.000 1.472 190 L HN -0.180 nan 8.230 nan 0.000 0.426 191 S N 2.643 118.649 115.700 0.510 0.000 2.538 191 S HA 0.905 5.375 4.470 -0.000 0.000 0.288 191 S C -1.794 173.149 174.600 0.571 0.000 1.108 191 S CA -0.392 58.050 58.200 0.403 0.000 0.971 191 S CB 1.490 64.805 63.200 0.192 0.000 1.041 191 S HN 0.708 nan 8.310 nan 0.000 0.483 192 W N 1.278 122.736 121.300 0.263 0.000 3.146 192 W HA 0.748 5.408 4.660 -0.000 0.000 0.319 192 W C -1.558 175.178 176.519 0.362 0.000 1.258 192 W CA -0.721 56.809 57.345 0.308 0.000 1.189 192 W CB 0.656 30.342 29.460 0.376 0.000 1.412 192 W HN 0.582 nan 8.180 nan 0.000 0.567 193 E N 2.690 123.176 120.200 0.477 0.000 2.222 193 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 193 E C -0.809 176.109 176.600 0.530 0.000 0.884 193 E CA -0.762 55.818 56.400 0.300 0.000 0.764 193 E CB 1.599 31.371 29.700 0.121 0.000 1.169 193 E HN 0.577 nan 8.360 nan 0.000 0.413 194 W N 2.582 123.995 121.300 0.188 0.000 3.039 194 W HA 0.562 5.222 4.660 -0.000 0.000 0.354 194 W C -1.367 175.182 176.519 0.050 0.000 1.206 194 W CA -0.853 56.587 57.345 0.159 0.000 1.134 194 W CB 0.409 29.978 29.460 0.182 0.000 1.493 194 W HN 0.363 nan 8.180 nan 0.000 0.591 195 N N 0.574 119.326 118.700 0.087 0.000 2.416 195 N HA 0.599 5.339 4.740 -0.000 0.000 0.276 195 N C -1.785 173.804 175.510 0.132 0.000 1.261 195 N CA -0.347 52.617 53.050 -0.144 0.000 0.790 195 N CB 2.857 41.303 38.487 -0.069 0.000 1.554 195 N HN 0.387 nan 8.380 nan 0.000 0.481 196 F N -1.513 118.495 119.950 0.097 0.000 2.588 196 F HA 0.651 5.178 4.527 -0.000 0.000 0.310 196 F C -0.689 175.215 175.800 0.174 0.000 1.082 196 F CA -0.838 57.294 58.000 0.220 0.000 0.929 196 F CB 1.261 40.426 39.000 0.276 0.000 1.254 196 F HN 0.095 nan 8.300 nan 0.000 0.455 197 T N 4.820 119.666 114.554 0.487 0.000 2.791 197 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 197 T C -0.271 174.598 174.700 0.280 0.000 0.999 197 T CA -0.401 61.900 62.100 0.335 0.000 0.952 197 T CB 0.826 69.807 68.868 0.188 0.000 0.938 197 T HN 0.435 nan 8.240 nan 0.000 0.444 198 I N 4.262 125.022 120.570 0.317 0.000 2.396 198 I HA 0.350 4.519 4.170 -0.000 0.000 0.289 198 I C 0.611 176.764 176.117 0.060 0.000 1.056 198 I CA -0.033 61.356 61.300 0.148 0.000 1.365 198 I CB 0.230 38.371 38.000 0.235 0.000 1.407 198 I HN 0.508 nan 8.210 nan 0.000 0.509 199 K N 4.561 124.932 120.400 -0.048 0.000 2.444 199 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 199 K C 0.678 177.211 176.600 -0.112 0.000 0.993 199 K CA -0.895 55.360 56.287 -0.055 0.000 0.847 199 K CB 2.690 35.165 32.500 -0.042 0.000 1.340 199 K HN 0.310 nan 8.250 nan 0.000 0.446 200 K N 0.515 120.872 120.400 -0.072 0.000 2.097 200 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 200 K C -0.316 176.212 176.600 -0.120 0.000 1.049 200 K CA 1.617 57.858 56.287 -0.077 0.000 0.933 200 K CB 0.276 32.756 32.500 -0.034 0.000 0.717 200 K HN 0.447 nan 8.250 nan 0.000 0.442 201 D N -2.661 117.672 120.400 -0.113 0.000 2.523 201 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 201 D C 0.042 176.277 176.300 -0.108 0.000 1.094 201 D CA -0.581 53.354 54.000 -0.108 0.000 0.942 201 D CB 0.472 41.279 40.800 0.011 0.000 1.447 201 D HN 0.075 nan 8.370 nan 0.000 0.479 202 W N 0.704 122.017 121.300 0.020 0.000 2.388 202 W HA -0.061 4.599 4.660 -0.000 0.000 0.294 202 W C 1.186 177.722 176.519 0.030 0.000 1.212 202 W CA 0.649 58.008 57.345 0.022 0.000 1.271 202 W CB 0.218 29.686 29.460 0.013 0.000 1.126 202 W HN 0.053 nan 8.180 nan 0.000 0.535 203 K N 0.000 120.545 120.400 0.241 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.379 56.287 0.153 0.000 0.838 203 K CB 0.000 32.578 32.500 0.131 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543